PubChemLite - Schembl13904496 (C27H27N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C(=O)N[C@@H](CO)C(=O)N

InChI

InChI=1S/C27H27N5O5/c28-24(34)22(14-33)31-26(35)20-10-6-15-12-16(7-9-19(15)29-20)25-30-21-13-17(27(36)37)8-11-23(21)32(25)18-4-2-1-3-5-18/h6-13,18,22,33H,1-5,14H2,(H2,28,34)(H,31,35)(H,36,37)/t22-/m0/s1

InChIKey

BZAIOOFOJHNMDZ-QFIPXVFZSA-N

Compound name

2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.20851	213.1
[M+Na]+	524.19045	215.2
[M-H]-	500.19395	217.4
[M+NH4]+	519.23505	215.8
[M+K]+	540.16439	210.4
[M+H-H2O]+	484.19849	202.2
[M+HCOO]-	546.19943	223.2
[M+CH3COO]-	560.21508	217.6
[M+Na-2H]-	522.17590	211.5
[M]+	501.20068	209.7
[M]-	501.20178	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20851

213.1

[M+Na]+

524.19045

215.2

[M-H]-

500.19395

217.4

[M+NH4]+

519.23505

215.8

[M+K]+

540.16439

210.4

[M+H-H2O]+

484.19849

202.2

[M+HCOO]-

546.19943

223.2

[M+CH3COO]-

560.21508

217.6

[M+Na-2H]-

522.17590

211.5

[M]+

501.20068

209.7

[M]-

501.20178

209.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl13904496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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